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Title: Materials Data on Na4TiO4 by Materials Project

Abstract

Na4TiO4 is Matlockite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen NaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.

Publication Date:
Other Number(s):
mp-761683
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na4TiO4; Na-O-Ti
OSTI Identifier:
1292203
DOI:
10.17188/1292203

Citation Formats

The Materials Project. Materials Data on Na4TiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292203.
The Materials Project. Materials Data on Na4TiO4 by Materials Project. United States. doi:10.17188/1292203.
The Materials Project. 2020. "Materials Data on Na4TiO4 by Materials Project". United States. doi:10.17188/1292203. https://www.osti.gov/servlets/purl/1292203. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1292203,
title = {Materials Data on Na4TiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4TiO4 is Matlockite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.32 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen NaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ti4+ atom.},
doi = {10.17188/1292203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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